(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one

C17H13N3OS — CID 135543863

IUPAC(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1c1ccccc1
InChIInChI=1S/C17H13N3OS/c18-16-12(17-19-13-8-4-5-9-14(13)22-17)10-15(21)20(16)11-6-2-1-3-7-11/h1-9,18-19H,10H2/b17-12+,18-16-
InChIKeyPVRYMAVPSZZOHU-XCXBMYBGSA-N
MW307.38 g/mol
LogP3.83
Rot. Bonds1

About (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one (PubChem CID 135543863) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one
PubChem CID135543863
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1c1ccccc1
InChIInChI=1S/C17H13N3OS/c18-16-12(17-19-13-8-4-5-9-14(13)22-17)10-15(21)20(16)11-6-2-1-3-7-11/h1-9,18-19H,10H2/b17-12+,18-16-
InChIKeyPVRYMAVPSZZOHU-XCXBMYBGSA-N
XLogP3.83
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one?
The IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one (CID 135543863) is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one?
The canonical SMILES for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1c1ccccc1.
What is the InChIKey of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one?
The InChIKey is PVRYMAVPSZZOHU-XCXBMYBGSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-16-12(17-19-13-8-4-5-9-14(13)22-17)10-15(21)20(16)11-6-2-1-3-7-11/h1-9,18-19H,10H2/b17-12+,18-16-.
What are the key properties of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one?
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one has a molecular weight of 307.38 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 135543863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).